As the desire to utilize Earth abundant metals in catalysis increases, a major hurdle concerns the greater reluctance of 3d metals to engage in the even-electron transformations via which many cycles are constructed. To this end, redox noninnocence (RNI) has proven of considerable interest as a means by which to ennoble base metals. This contribution will discuss some of our recent work by which computational chemistry has been utilized to understand the connections between noble and base metal chemistry. Of particular interest are transformations of relevance to the catalytic transformations of hydrocarbons.

Redox non-innocence of ligands: Assigning guilt via quantum chemistry

248th National Meeting (2014)

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